REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l5q_1_U DATA FIRST_RESID 4017 DATA SEQUENCE IFQVEYALEA VKRGTCAVGV KGKNCVVLGC ERRSTLKLQD TRITPSKVSK DATA SEQUENCE IDSHVVLSFS GLNADSRILI EKARVEAQSH RLTLEDPVTV EYLTRYVAGV DATA SEQUENCE QQRYTQSGGV RPFGVSTLIA GFDPRDDEPK LYQTEPSGIY SSWSAQTIGR DATA SEQUENCE NSKTVREFLE KNYDRKEPPA TVEECVKLTV RSLLEVVQTG AKNIEITVVK DATA SEQUENCE PDSDIVALSS EEINQYVTQI EQEKQEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4017 I HA 0.000 nan 4.170 nan 0.000 0.288 4017 I C 0.000 175.959 176.117 -0.264 0.000 1.063 4017 I CA 0.000 61.220 61.300 -0.134 0.000 1.566 4017 I CB 0.000 37.941 38.000 -0.099 0.000 1.214 4018 F N 1.961 121.969 119.950 0.097 0.000 2.784 4018 F HA 0.204 4.731 4.527 0.000 0.000 0.323 4018 F C 2.208 178.130 175.800 0.204 0.000 1.085 4018 F CA -0.046 58.026 58.000 0.120 0.000 1.196 4018 F CB 0.416 39.495 39.000 0.132 0.000 1.053 4018 F HN 0.451 nan 8.300 nan 0.000 0.578 4019 Q N 0.565 120.594 119.800 0.381 0.000 2.389 4019 Q HA -0.173 4.167 4.340 0.000 0.000 0.213 4019 Q C 2.330 178.530 176.000 0.334 0.000 0.989 4019 Q CA 1.359 57.408 55.803 0.409 0.000 0.891 4019 Q CB -0.295 28.543 28.738 0.168 0.000 0.923 4019 Q HN 0.327 nan 8.270 nan 0.000 0.455 4020 V N 1.753 121.792 119.914 0.208 0.000 2.252 4020 V HA -0.295 3.825 4.120 0.000 0.000 0.249 4020 V C 2.239 178.406 176.094 0.122 0.000 1.056 4020 V CA 2.255 64.638 62.300 0.139 0.000 1.022 4020 V CB -0.665 31.213 31.823 0.091 0.000 0.641 4020 V HN 0.438 nan 8.190 nan 0.000 0.445 4021 E N -0.640 119.604 120.200 0.074 0.000 2.160 4021 E HA -0.248 4.102 4.350 0.000 0.000 0.195 4021 E C 2.102 178.661 176.600 -0.068 0.000 0.991 4021 E CA 1.699 58.076 56.400 -0.038 0.000 0.810 4021 E CB -0.556 29.065 29.700 -0.132 0.000 0.742 4021 E HN 0.753 nan 8.360 nan 0.000 0.466 4022 Y N 1.620 121.957 120.300 0.062 0.000 2.145 4022 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 4022 Y C 2.800 178.724 175.900 0.039 0.000 1.145 4022 Y CA 1.157 59.282 58.100 0.042 0.000 1.148 4022 Y CB -0.571 37.913 38.460 0.040 0.000 0.981 4022 Y HN 0.076 nan 8.280 nan 0.000 0.507 4023 A N -0.041 122.902 122.820 0.206 0.000 1.902 4023 A HA -0.197 4.123 4.320 0.000 0.000 0.217 4023 A C 2.093 179.736 177.584 0.098 0.000 1.181 4023 A CA 1.563 53.680 52.037 0.133 0.000 0.623 4023 A CB -1.075 17.997 19.000 0.120 0.000 0.818 4023 A HN 0.411 nan 8.150 nan 0.000 0.443 4024 L N 0.062 121.334 121.223 0.082 0.000 2.351 4024 L HA -0.156 4.184 4.340 0.000 0.000 0.220 4024 L C 1.982 178.875 176.870 0.038 0.000 1.127 4024 L CA 1.873 56.745 54.840 0.053 0.000 0.786 4024 L CB -0.761 41.321 42.059 0.038 0.000 0.914 4024 L HN 0.403 nan 8.230 nan 0.000 0.443 4025 E N -0.387 119.841 120.200 0.047 0.000 2.072 4025 E HA -0.089 4.261 4.350 0.000 0.000 0.190 4025 E C 2.171 178.795 176.600 0.041 0.000 0.982 4025 E CA 1.199 57.622 56.400 0.039 0.000 0.803 4025 E CB -0.210 29.524 29.700 0.057 0.000 0.755 4025 E HN 0.587 nan 8.360 nan 0.000 0.453 4026 A N 1.236 124.091 122.820 0.057 0.000 1.972 4026 A HA -0.132 4.188 4.320 0.000 0.000 0.219 4026 A C 2.571 180.178 177.584 0.038 0.000 1.169 4026 A CA 1.157 53.224 52.037 0.050 0.000 0.635 4026 A CB -0.709 18.329 19.000 0.063 0.000 0.810 4026 A HN 0.099 nan 8.150 nan 0.000 0.446 4027 V N 0.602 120.540 119.914 0.041 0.000 2.218 4027 V HA -0.433 3.687 4.120 0.000 0.000 0.251 4027 V C 2.482 178.574 176.094 -0.003 0.000 1.057 4027 V CA 2.681 64.995 62.300 0.023 0.000 1.022 4027 V CB -0.860 30.976 31.823 0.022 0.000 0.645 4027 V HN 0.630 nan 8.190 nan 0.000 0.451 4028 K N -0.020 120.378 120.400 -0.004 0.000 2.049 4028 K HA -0.309 4.011 4.320 0.000 0.000 0.219 4028 K C 2.214 178.802 176.600 -0.020 0.000 1.056 4028 K CA 2.300 58.578 56.287 -0.015 0.000 0.946 4028 K CB -0.566 31.929 32.500 -0.007 0.000 0.723 4028 K HN 0.508 nan 8.250 nan 0.000 0.453 4029 R N 1.754 122.248 120.500 -0.009 0.000 2.285 4029 R HA -0.034 4.306 4.340 0.000 0.000 0.213 4029 R C 0.705 176.989 176.300 -0.026 0.000 1.068 4029 R CA 1.083 57.175 56.100 -0.012 0.000 1.004 4029 R CB -0.318 29.983 30.300 0.001 0.000 0.873 4029 R HN 0.136 nan 8.270 nan 0.000 0.467 4030 G N 0.842 109.621 108.800 -0.035 0.000 2.528 4030 G HA2 0.217 4.177 3.960 0.000 0.000 0.289 4030 G HA3 0.217 4.177 3.960 0.000 0.000 0.289 4030 G C -0.664 174.174 174.900 -0.104 0.000 1.192 4030 G CA -0.062 45.002 45.100 -0.060 0.000 0.921 4030 G HN 0.337 nan 8.290 nan 0.000 0.512 4031 T N -2.275 112.194 114.554 -0.141 0.000 2.517 4031 T HA -0.117 4.233 4.350 0.000 0.000 0.229 4031 T C 0.626 175.215 174.700 -0.185 0.000 1.039 4031 T CA -0.193 61.801 62.100 -0.178 0.000 1.186 4031 T CB -0.797 67.914 68.868 -0.262 0.000 1.016 4031 T HN 0.803 nan 8.240 nan 0.000 0.475 4032 C N 4.435 123.649 119.300 -0.143 0.000 2.637 4032 C HA 0.649 5.109 4.460 0.000 0.000 0.418 4032 C C 0.699 175.596 174.990 -0.155 0.000 1.319 4032 C CA 0.116 59.053 59.018 -0.136 0.000 1.949 4032 C CB -1.733 25.941 27.740 -0.111 0.000 2.639 4032 C HN 1.240 nan 8.230 nan 0.000 0.594 4033 A N 5.553 128.281 122.820 -0.154 0.000 2.356 4033 A HA 0.792 5.112 4.320 0.000 0.000 0.310 4033 A C -0.773 176.724 177.584 -0.144 0.000 1.075 4033 A CA -0.442 51.503 52.037 -0.153 0.000 0.746 4033 A CB 1.486 20.390 19.000 -0.161 0.000 1.221 4033 A HN 1.229 nan 8.150 nan 0.000 0.443 4034 V N 0.732 120.566 119.914 -0.133 0.000 3.167 4034 V HA 0.987 5.107 4.120 0.000 0.000 0.310 4034 V C 0.145 176.169 176.094 -0.116 0.000 1.207 4034 V CA 0.363 62.581 62.300 -0.137 0.000 1.059 4034 V CB 2.622 34.366 31.823 -0.132 0.000 1.079 4034 V HN 1.787 nan 8.190 nan 0.000 0.446 4035 G N 0.588 109.317 108.800 -0.118 0.000 2.667 4035 G HA2 0.602 4.562 3.960 0.000 0.000 0.294 4035 G HA3 0.602 4.562 3.960 0.000 0.000 0.294 4035 G C -2.246 172.601 174.900 -0.088 0.000 1.467 4035 G CA -0.290 44.756 45.100 -0.091 0.000 0.852 4035 G HN 0.905 nan 8.290 nan 0.000 0.521 4036 V N 1.314 121.195 119.914 -0.055 0.000 2.624 4036 V HA 0.366 4.486 4.120 0.000 0.000 0.294 4036 V C 0.141 176.241 176.094 0.010 0.000 1.077 4036 V CA -1.015 61.263 62.300 -0.037 0.000 0.905 4036 V CB 1.595 33.437 31.823 0.032 0.000 1.025 4036 V HN 0.845 nan 8.190 nan 0.000 0.440 4037 K N 1.844 122.237 120.400 -0.012 0.000 2.276 4037 K HA 0.649 4.969 4.320 0.000 0.000 0.259 4037 K C 0.521 177.236 176.600 0.192 0.000 1.001 4037 K CA 0.569 56.887 56.287 0.052 0.000 0.927 4037 K CB 1.118 33.633 32.500 0.026 0.000 0.969 4037 K HN 0.925 nan 8.250 nan 0.000 0.490 4038 G N 0.386 109.278 108.800 0.153 0.000 2.866 4038 G HA2 0.155 4.115 3.960 0.000 0.000 0.289 4038 G HA3 0.155 4.115 3.960 0.000 0.000 0.289 4038 G C -0.329 174.654 174.900 0.138 0.000 1.396 4038 G CA -0.544 44.654 45.100 0.163 0.000 0.848 4038 G HN 0.621 nan 8.290 nan 0.000 0.515 4039 K N -0.553 119.915 120.400 0.113 0.000 2.148 4039 K HA -0.072 4.248 4.320 0.000 0.000 0.204 4039 K C 0.275 176.954 176.600 0.132 0.000 1.050 4039 K CA 1.715 58.060 56.287 0.098 0.000 0.942 4039 K CB 0.008 32.548 32.500 0.066 0.000 0.724 4039 K HN 0.541 nan 8.250 nan 0.000 0.446 4040 N N -0.185 118.616 118.700 0.168 0.000 2.805 4040 N HA 0.115 4.855 4.740 0.000 0.000 0.216 4040 N C -1.368 174.344 175.510 0.336 0.000 1.447 4040 N CA -0.485 52.721 53.050 0.259 0.000 0.785 4040 N CB -0.745 37.844 38.487 0.170 0.000 1.458 4040 N HN 0.221 nan 8.380 nan 0.000 0.547 4041 C N -2.182 117.362 119.300 0.407 0.000 3.045 4041 C HA 0.848 5.308 4.460 0.000 0.000 0.338 4041 C C -1.162 173.951 174.990 0.205 0.000 1.267 4041 C CA -0.828 58.440 59.018 0.416 0.000 1.177 4041 C CB 0.996 28.874 27.740 0.229 0.000 1.380 4041 C HN 0.212 nan 8.230 nan 0.000 0.469 4042 V N 0.050 120.057 119.914 0.155 0.000 3.147 4042 V HA 0.930 5.050 4.120 0.000 0.000 0.306 4042 V C -0.771 175.352 176.094 0.048 0.000 1.209 4042 V CA -0.548 61.771 62.300 0.032 0.000 1.023 4042 V CB 1.905 33.665 31.823 -0.106 0.000 1.059 4042 V HN 1.114 nan 8.190 nan 0.000 0.435 4043 V N 2.872 122.796 119.914 0.017 0.000 2.971 4043 V HA 0.615 4.735 4.120 0.000 0.000 0.309 4043 V C -0.613 175.469 176.094 -0.020 0.000 1.130 4043 V CA -0.502 61.801 62.300 0.005 0.000 0.964 4043 V CB 1.976 33.802 31.823 0.005 0.000 1.029 4043 V HN 0.705 nan 8.190 nan 0.000 0.427 4044 L N 1.616 122.822 121.223 -0.028 0.000 2.293 4044 L HA 1.085 5.425 4.340 0.000 0.000 0.264 4044 L C 0.398 177.233 176.870 -0.058 0.000 1.029 4044 L CA -0.721 54.093 54.840 -0.044 0.000 0.897 4044 L CB 2.145 44.184 42.059 -0.033 0.000 1.497 4044 L HN 0.895 nan 8.230 nan 0.000 0.495 4045 G N -0.396 108.361 108.800 -0.071 0.000 2.443 4045 G HA2 0.511 4.471 3.960 0.000 0.000 0.303 4045 G HA3 0.511 4.471 3.960 0.000 0.000 0.303 4045 G C -1.481 173.360 174.900 -0.099 0.000 1.613 4045 G CA -0.218 44.832 45.100 -0.083 0.000 0.879 4045 G HN 1.045 nan 8.290 nan 0.000 0.632 4046 C N 0.144 119.382 119.300 -0.103 0.000 2.925 4046 C HA 0.894 5.354 4.460 0.000 0.000 0.364 4046 C C -1.142 173.773 174.990 -0.126 0.000 1.118 4046 C CA -0.696 58.244 59.018 -0.129 0.000 1.075 4046 C CB 1.076 28.717 27.740 -0.165 0.000 1.398 4046 C HN 1.954 nan 8.230 nan 0.000 0.543 4047 E N 0.981 121.101 120.200 -0.135 0.000 1.872 4047 E HA 0.560 4.910 4.350 0.000 0.000 0.238 4047 E C -1.430 175.107 176.600 -0.104 0.000 1.762 4047 E CA -0.386 55.940 56.400 -0.123 0.000 1.053 4047 E CB 0.258 29.905 29.700 -0.087 0.000 1.469 4047 E HN 1.057 nan 8.360 nan 0.000 0.556 4048 R N -0.257 120.195 120.500 -0.081 0.000 3.288 4048 R HA 0.560 4.900 4.340 0.000 0.000 0.245 4048 R C -0.635 175.638 176.300 -0.045 0.000 1.436 4048 R CA -0.795 55.267 56.100 -0.064 0.000 1.036 4048 R CB 0.831 31.094 30.300 -0.062 0.000 1.500 4048 R HN 0.361 nan 8.270 nan 0.000 0.493 4049 R N 1.056 121.535 120.500 -0.035 0.000 2.808 4049 R HA 0.018 4.358 4.340 0.000 0.000 0.248 4049 R C 0.300 176.587 176.300 -0.021 0.000 1.539 4049 R CA 1.004 57.088 56.100 -0.027 0.000 1.071 4049 R CB -0.879 29.409 30.300 -0.021 0.000 1.172 4049 R HN 0.697 nan 8.270 nan 0.000 0.579 4050 S N 1.062 116.749 115.700 -0.022 0.000 3.420 4050 S HA -0.331 4.139 4.470 0.000 0.000 0.537 4050 S C 0.305 174.897 174.600 -0.013 0.000 0.928 4050 S CA 2.208 60.397 58.200 -0.017 0.000 3.390 4050 S CB -0.720 62.472 63.200 -0.014 0.000 2.342 4050 S HN 0.728 nan 8.310 nan 0.000 0.516 4051 T N 0.666 115.214 114.554 -0.010 0.000 3.435 4051 T HA 0.400 4.750 4.350 0.000 0.000 0.344 4051 T C -0.664 174.032 174.700 -0.006 0.000 1.211 4051 T CA -0.601 61.495 62.100 -0.007 0.000 1.104 4051 T CB 1.079 69.944 68.868 -0.005 0.000 1.196 4051 T HN 0.355 nan 8.240 nan 0.000 0.471 4052 L N 4.118 125.338 121.223 -0.005 0.000 2.511 4052 L HA 0.136 4.476 4.340 0.000 0.000 0.239 4052 L C 1.273 178.141 176.870 -0.003 0.000 1.400 4052 L CA -0.161 54.677 54.840 -0.004 0.000 1.226 4052 L CB -0.815 41.242 42.059 -0.003 0.000 1.475 4052 L HN 0.689 nan 8.230 nan 0.000 0.428 4053 K N -0.296 120.102 120.400 -0.003 0.000 10.341 4053 K HA -0.286 4.034 4.320 0.000 0.000 0.518 4053 K C 1.038 177.637 176.600 -0.001 0.000 0.380 4053 K CA 1.835 58.121 56.287 -0.002 0.000 1.946 4053 K CB -0.945 31.554 32.500 -0.002 0.000 0.755 4053 K HN 0.330 nan 8.250 nan 0.000 1.155 4054 L N 2.577 123.800 121.223 -0.001 0.000 2.700 4054 L HA 0.122 4.462 4.340 0.000 0.000 0.234 4054 L C 0.876 177.747 176.870 0.001 0.000 1.156 4054 L CA 0.530 55.370 54.840 0.000 0.000 0.946 4054 L CB -0.300 41.759 42.059 0.000 0.000 1.216 4054 L HN 0.324 nan 8.230 nan 0.000 0.493 4055 Q N -1.840 117.960 119.800 0.000 0.000 2.260 4055 Q HA 0.232 4.572 4.340 0.000 0.000 0.242 4055 Q C -0.595 175.405 176.000 0.001 0.000 0.932 4055 Q CA -0.799 55.004 55.803 0.001 0.000 0.891 4055 Q CB 1.113 29.851 28.738 0.001 0.000 1.222 4055 Q HN -0.070 nan 8.270 nan 0.000 0.453 4056 D N 1.626 122.028 120.400 0.003 0.000 2.371 4056 D HA 0.006 4.646 4.640 0.000 0.000 0.256 4056 D C 0.739 177.041 176.300 0.003 0.000 1.193 4056 D CA 0.235 54.237 54.000 0.003 0.000 0.881 4056 D CB 1.458 42.260 40.800 0.004 0.000 1.143 4056 D HN 0.724 nan 8.370 nan 0.000 0.473 4057 T N 1.298 115.853 114.554 0.002 0.000 2.851 4057 T HA -0.153 4.197 4.350 0.000 0.000 0.262 4057 T C 1.532 176.234 174.700 0.002 0.000 1.043 4057 T CA 0.358 62.459 62.100 0.001 0.000 1.140 4057 T CB 0.061 68.929 68.868 0.000 0.000 0.872 4057 T HN 0.389 nan 8.240 nan 0.000 0.446 4058 R N 2.409 122.911 120.500 0.003 0.000 2.356 4058 R HA 0.274 4.614 4.340 0.000 0.000 0.234 4058 R C 1.407 177.710 176.300 0.005 0.000 0.929 4058 R CA 0.211 56.313 56.100 0.004 0.000 1.084 4058 R CB -0.934 29.368 30.300 0.004 0.000 1.105 4058 R HN 0.734 nan 8.270 nan 0.000 0.515 4059 I N -3.865 116.709 120.570 0.006 0.000 4.338 4059 I HA 0.367 4.537 4.170 0.000 0.000 0.329 4059 I C -0.419 175.704 176.117 0.011 0.000 1.378 4059 I CA -0.416 60.889 61.300 0.008 0.000 1.170 4059 I CB 1.027 39.032 38.000 0.007 0.000 1.206 4059 I HN -0.181 nan 8.210 nan 0.000 0.432 4060 T N 0.784 115.345 114.554 0.012 0.000 3.399 4060 T HA 0.311 4.661 4.350 0.000 0.000 0.305 4060 T C -2.234 172.476 174.700 0.017 0.000 0.983 4060 T CA -0.309 61.801 62.100 0.017 0.000 0.967 4060 T CB 0.049 68.930 68.868 0.021 0.000 1.186 4060 T HN 0.064 nan 8.240 nan 0.000 0.504 4061 P HA 0.131 nan 4.420 nan 0.000 0.237 4061 P C 0.154 177.463 177.300 0.016 0.000 1.701 4061 P CA 0.179 63.284 63.100 0.008 0.000 0.955 4061 P CB -0.905 30.797 31.700 0.003 0.000 1.937 4062 S N -0.430 115.288 115.700 0.030 0.000 2.738 4062 S HA 0.161 4.631 4.470 0.000 0.000 0.227 4062 S C 1.159 175.803 174.600 0.074 0.000 1.311 4062 S CA -0.759 57.468 58.200 0.045 0.000 1.249 4062 S CB -0.039 63.190 63.200 0.049 0.000 1.030 4062 S HN 0.191 nan 8.310 nan 0.000 0.512 4063 K N 0.753 121.179 120.400 0.043 0.000 1.965 4063 K HA -0.003 4.317 4.320 0.000 0.000 0.214 4063 K C 0.491 177.139 176.600 0.080 0.000 1.046 4063 K CA 0.813 57.119 56.287 0.032 0.000 0.944 4063 K CB -0.690 31.800 32.500 -0.017 0.000 0.726 4063 K HN 0.358 nan 8.250 nan 0.000 0.441 4064 V N 2.213 122.157 119.914 0.049 0.000 2.509 4064 V HA 0.117 4.237 4.120 0.000 0.000 0.284 4064 V C -0.168 175.958 176.094 0.054 0.000 1.047 4064 V CA -0.444 61.892 62.300 0.059 0.000 0.952 4064 V CB 1.565 33.402 31.823 0.023 0.000 0.988 4064 V HN 0.252 nan 8.190 nan 0.000 0.469 4065 S N 4.049 119.780 115.700 0.052 0.000 2.437 4065 S HA 0.396 4.866 4.470 0.000 0.000 0.305 4065 S C -0.213 174.389 174.600 0.003 0.000 1.109 4065 S CA -0.704 57.508 58.200 0.019 0.000 1.099 4065 S CB 1.018 64.213 63.200 -0.009 0.000 1.004 4065 S HN 0.648 nan 8.310 nan 0.000 0.475 4066 K N 3.232 123.636 120.400 0.006 0.000 2.379 4066 K HA 0.246 4.566 4.320 0.000 0.000 0.284 4066 K C 0.410 177.010 176.600 -0.001 0.000 1.044 4066 K CA -0.222 56.071 56.287 0.008 0.000 0.974 4066 K CB 0.302 32.814 32.500 0.019 0.000 0.962 4066 K HN 0.511 nan 8.250 nan 0.000 0.474 4067 I N 1.333 121.899 120.570 -0.007 0.000 2.899 4067 I HA 0.032 4.202 4.170 0.000 0.000 0.257 4067 I C 0.885 177.014 176.117 0.019 0.000 1.115 4067 I CA 0.726 62.018 61.300 -0.014 0.000 1.451 4067 I CB -0.254 37.719 38.000 -0.045 0.000 1.251 4067 I HN 0.660 nan 8.210 nan 0.000 0.456 4068 D N -0.318 120.111 120.400 0.049 0.000 2.801 4068 D HA 0.206 4.846 4.640 0.000 0.000 0.277 4068 D C 0.947 177.350 176.300 0.171 0.000 1.125 4068 D CA 0.224 54.307 54.000 0.138 0.000 1.102 4068 D CB 1.642 42.606 40.800 0.274 0.000 1.400 4068 D HN -0.064 nan 8.370 nan 0.000 0.601 4069 S N -0.676 115.159 115.700 0.225 0.000 2.561 4069 S HA -0.116 4.354 4.470 0.000 0.000 0.225 4069 S C 1.114 175.855 174.600 0.235 0.000 0.977 4069 S CA 0.905 59.201 58.200 0.161 0.000 0.926 4069 S CB -0.419 62.829 63.200 0.081 0.000 0.769 4069 S HN 0.583 nan 8.310 nan 0.000 0.533 4070 H N -1.165 117.938 119.070 0.056 0.000 3.230 4070 H HA 0.568 5.124 4.556 0.000 0.000 0.259 4070 H C -0.571 174.816 175.328 0.099 0.000 1.195 4070 H CA -0.629 55.474 56.048 0.090 0.000 1.112 4070 H CB -0.408 29.414 29.762 0.101 0.000 1.638 4070 H HN 0.251 nan 8.280 nan 0.000 0.624 4071 V N 2.187 122.018 119.914 -0.137 0.000 2.623 4071 V HA 0.481 4.601 4.120 0.000 0.000 0.304 4071 V C -0.108 175.942 176.094 -0.073 0.000 1.054 4071 V CA -0.680 61.499 62.300 -0.201 0.000 0.882 4071 V CB 2.187 33.787 31.823 -0.372 0.000 1.002 4071 V HN 0.325 nan 8.190 nan 0.000 0.424 4072 V N 3.118 123.002 119.914 -0.050 0.000 3.158 4072 V HA 0.892 5.012 4.120 0.000 0.000 0.315 4072 V C -0.908 175.171 176.094 -0.026 0.000 1.148 4072 V CA -1.085 61.202 62.300 -0.022 0.000 1.042 4072 V CB 2.289 34.113 31.823 0.002 0.000 1.101 4072 V HN 0.845 nan 8.190 nan 0.000 0.448 4073 L N 1.945 123.163 121.223 -0.008 0.000 2.676 4073 L HA 0.706 5.046 4.340 0.000 0.000 0.262 4073 L C -0.481 176.424 176.870 0.058 0.000 0.932 4073 L CA 0.050 54.890 54.840 -0.000 0.000 0.932 4073 L CB 1.915 43.951 42.059 -0.038 0.000 1.355 4073 L HN 1.159 nan 8.230 nan 0.000 0.421 4074 S N 3.058 118.807 115.700 0.081 0.000 2.704 4074 S HA 0.893 5.363 4.470 0.000 0.000 0.305 4074 S C -0.668 174.075 174.600 0.238 0.000 1.107 4074 S CA -0.641 57.659 58.200 0.167 0.000 0.993 4074 S CB 1.921 65.140 63.200 0.033 0.000 1.110 4074 S HN 0.675 nan 8.310 nan 0.000 0.534 4075 F N -1.897 118.013 119.950 -0.066 0.000 2.631 4075 F HA 0.810 5.337 4.527 0.000 0.000 0.308 4075 F C -1.078 174.687 175.800 -0.058 0.000 1.097 4075 F CA -0.993 56.967 58.000 -0.067 0.000 0.952 4075 F CB 1.416 40.375 39.000 -0.068 0.000 1.307 4075 F HN 0.488 nan 8.300 nan 0.000 0.450 4076 S N 1.391 117.035 115.700 -0.093 0.000 2.456 4076 S HA 0.912 5.382 4.470 0.000 0.000 0.316 4076 S C 0.036 174.622 174.600 -0.023 0.000 1.089 4076 S CA -0.172 57.927 58.200 -0.170 0.000 1.101 4076 S CB 0.998 64.130 63.200 -0.114 0.000 0.995 4076 S HN 1.380 nan 8.310 nan 0.000 0.468 4077 G N 1.630 110.405 108.800 -0.041 0.000 2.356 4077 G HA2 0.179 4.139 3.960 0.000 0.000 0.266 4077 G HA3 0.179 4.139 3.960 0.000 0.000 0.266 4077 G C -1.715 173.261 174.900 0.126 0.000 1.312 4077 G CA -1.180 43.972 45.100 0.087 0.000 0.922 4077 G HN 0.610 nan 8.290 nan 0.000 0.480 4078 L N 2.150 123.468 121.223 0.158 0.000 2.597 4078 L HA 0.127 4.467 4.340 0.000 0.000 0.271 4078 L C 1.770 178.787 176.870 0.246 0.000 1.157 4078 L CA -0.360 54.570 54.840 0.150 0.000 0.928 4078 L CB 0.081 42.209 42.059 0.115 0.000 1.216 4078 L HN 0.545 nan 8.230 nan 0.000 0.481 4079 N N 3.186 122.031 118.700 0.243 0.000 2.149 4079 N HA -0.179 4.561 4.740 0.000 0.000 0.188 4079 N C 1.597 177.212 175.510 0.174 0.000 1.019 4079 N CA 1.378 54.636 53.050 0.346 0.000 0.857 4079 N CB 0.130 38.748 38.487 0.218 0.000 0.997 4079 N HN 0.800 nan 8.380 nan 0.000 0.426 4080 A N 0.265 123.150 122.820 0.108 0.000 2.239 4080 A HA -0.069 4.251 4.320 0.000 0.000 0.209 4080 A C 1.470 179.080 177.584 0.043 0.000 1.171 4080 A CA 0.939 53.011 52.037 0.058 0.000 0.768 4080 A CB 0.108 19.137 19.000 0.049 0.000 0.790 4080 A HN 0.077 nan 8.150 nan 0.000 0.478 4081 D N -1.263 119.171 120.400 0.057 0.000 2.455 4081 D HA -0.023 4.617 4.640 0.000 0.000 0.228 4081 D C 2.362 178.655 176.300 -0.011 0.000 1.070 4081 D CA 1.158 55.209 54.000 0.086 0.000 0.881 4081 D CB 0.229 41.120 40.800 0.151 0.000 1.087 4081 D HN 0.436 nan 8.370 nan 0.000 0.498 4082 S N 0.690 116.282 115.700 -0.180 0.000 2.348 4082 S HA -0.169 4.301 4.470 0.000 0.000 0.221 4082 S C 1.979 176.336 174.600 -0.406 0.000 1.033 4082 S CA 0.671 58.541 58.200 -0.549 0.000 1.010 4082 S CB -0.393 61.880 63.200 -1.544 0.000 0.891 4082 S HN 0.150 nan 8.310 nan 0.000 0.442 4083 R N 0.515 120.853 120.500 -0.271 0.000 2.133 4083 R HA -0.090 4.250 4.340 0.000 0.000 0.247 4083 R C 2.000 178.222 176.300 -0.129 0.000 1.151 4083 R CA 1.697 57.693 56.100 -0.173 0.000 0.971 4083 R CB -0.798 29.450 30.300 -0.086 0.000 0.866 4083 R HN 0.422 nan 8.270 nan 0.000 0.447 4084 I N 0.447 120.964 120.570 -0.089 0.000 2.676 4084 I HA -0.167 4.003 4.170 0.000 0.000 0.259 4084 I C 2.063 178.098 176.117 -0.135 0.000 1.194 4084 I CA 1.100 62.376 61.300 -0.040 0.000 1.473 4084 I CB -0.189 37.862 38.000 0.085 0.000 1.096 4084 I HN 0.127 nan 8.210 nan 0.000 0.443 4085 L N -0.635 120.423 121.223 -0.274 0.000 2.130 4085 L HA -0.005 4.335 4.340 0.000 0.000 0.200 4085 L C 2.164 178.887 176.870 -0.245 0.000 1.075 4085 L CA 0.832 55.448 54.840 -0.373 0.000 0.768 4085 L CB -0.352 41.378 42.059 -0.549 0.000 0.933 4085 L HN 0.048 nan 8.230 nan 0.000 0.451 4086 I N 0.240 120.661 120.570 -0.249 0.000 3.102 4086 I HA -0.251 3.919 4.170 0.000 0.000 0.278 4086 I C 2.158 178.210 176.117 -0.108 0.000 1.316 4086 I CA 0.868 62.059 61.300 -0.182 0.000 1.425 4086 I CB -0.191 37.684 38.000 -0.208 0.000 1.073 4086 I HN 0.384 nan 8.210 nan 0.000 0.503 4087 E N 1.463 121.608 120.200 -0.091 0.000 2.121 4087 E HA -0.040 4.310 4.350 0.000 0.000 0.194 4087 E C 1.983 178.577 176.600 -0.011 0.000 0.940 4087 E CA 0.372 56.747 56.400 -0.042 0.000 0.884 4087 E CB 0.035 29.718 29.700 -0.029 0.000 0.874 4087 E HN 0.096 nan 8.360 nan 0.000 0.471 4088 K N 0.481 120.878 120.400 -0.004 0.000 2.228 4088 K HA -0.195 4.125 4.320 0.000 0.000 0.205 4088 K C 1.917 178.618 176.600 0.167 0.000 1.045 4088 K CA 1.163 57.495 56.287 0.075 0.000 0.931 4088 K CB -0.159 32.369 32.500 0.047 0.000 0.727 4088 K HN 0.238 nan 8.250 nan 0.000 0.458 4089 A N 1.185 124.053 122.820 0.079 0.000 1.871 4089 A HA -0.046 4.274 4.320 0.000 0.000 0.211 4089 A C 1.994 179.581 177.584 0.004 0.000 1.207 4089 A CA 0.553 52.639 52.037 0.081 0.000 0.620 4089 A CB -0.263 18.731 19.000 -0.011 0.000 0.860 4089 A HN 0.135 nan 8.150 nan 0.000 0.450 4090 R N -0.570 119.922 120.500 -0.013 0.000 2.211 4090 R HA -0.094 4.246 4.340 0.000 0.000 0.240 4090 R C 1.772 178.069 176.300 -0.004 0.000 1.144 4090 R CA 1.306 57.400 56.100 -0.011 0.000 0.992 4090 R CB -0.326 29.965 30.300 -0.014 0.000 0.869 4090 R HN 0.407 nan 8.270 nan 0.000 0.462 4091 V N -0.279 119.632 119.914 -0.005 0.000 2.341 4091 V HA -0.122 3.998 4.120 0.000 0.000 0.240 4091 V C 1.927 177.997 176.094 -0.040 0.000 1.035 4091 V CA 1.515 63.809 62.300 -0.009 0.000 1.033 4091 V CB -0.154 31.673 31.823 0.007 0.000 0.678 4091 V HN 0.191 nan 8.190 nan 0.000 0.464 4092 E N 0.879 121.012 120.200 -0.112 0.000 2.331 4092 E HA -0.177 4.173 4.350 0.000 0.000 0.199 4092 E C 1.886 178.425 176.600 -0.103 0.000 1.008 4092 E CA 1.344 57.600 56.400 -0.240 0.000 0.843 4092 E CB -0.269 28.954 29.700 -0.794 0.000 0.761 4092 E HN 0.552 nan 8.360 nan 0.000 0.507 4093 A N -0.067 122.723 122.820 -0.049 0.000 1.929 4093 A HA -0.143 4.177 4.320 0.000 0.000 0.216 4093 A C 2.050 179.676 177.584 0.070 0.000 1.176 4093 A CA 1.200 53.250 52.037 0.022 0.000 0.628 4093 A CB -0.237 18.777 19.000 0.023 0.000 0.816 4093 A HN 0.200 nan 8.150 nan 0.000 0.444 4094 Q N -0.695 119.129 119.800 0.039 0.000 2.089 4094 Q HA -0.048 4.292 4.340 0.000 0.000 0.195 4094 Q C 2.300 178.321 176.000 0.035 0.000 0.963 4094 Q CA 1.463 57.289 55.803 0.037 0.000 0.834 4094 Q CB -0.853 27.896 28.738 0.019 0.000 0.906 4094 Q HN 0.589 nan 8.270 nan 0.000 0.452 4095 S N 0.309 116.021 115.700 0.020 0.000 2.571 4095 S HA -0.167 4.303 4.470 0.000 0.000 0.245 4095 S C 1.580 176.206 174.600 0.043 0.000 0.976 4095 S CA 0.825 59.032 58.200 0.012 0.000 0.954 4095 S CB -0.157 63.037 63.200 -0.009 0.000 0.756 4095 S HN 0.399 nan 8.310 nan 0.000 0.535 4096 H N 0.350 119.402 119.070 -0.030 0.000 2.439 4096 H HA 0.260 4.816 4.556 0.000 0.000 0.299 4096 H C 2.185 177.491 175.328 -0.036 0.000 1.033 4096 H CA 0.280 56.308 56.048 -0.034 0.000 1.348 4096 H CB 0.041 29.804 29.762 0.002 0.000 1.449 4096 H HN 0.353 nan 8.280 nan 0.000 0.544 4097 R N 0.147 120.682 120.500 0.059 0.000 2.200 4097 R HA -0.113 4.227 4.340 0.000 0.000 0.234 4097 R C 1.997 178.264 176.300 -0.054 0.000 1.127 4097 R CA 0.947 57.045 56.100 -0.004 0.000 0.989 4097 R CB 0.098 30.416 30.300 0.029 0.000 0.869 4097 R HN 0.204 nan 8.270 nan 0.000 0.459 4098 L N -0.466 120.727 121.223 -0.049 0.000 2.357 4098 L HA 0.002 4.342 4.340 0.000 0.000 0.211 4098 L C 1.886 178.715 176.870 -0.069 0.000 1.075 4098 L CA 1.601 56.413 54.840 -0.047 0.000 0.830 4098 L CB 0.187 42.231 42.059 -0.025 0.000 0.996 4098 L HN 0.092 nan 8.230 nan 0.000 0.467 4099 T N -4.202 110.292 114.554 -0.100 0.000 3.054 4099 T HA 0.228 4.578 4.350 0.000 0.000 0.255 4099 T C 0.836 175.440 174.700 -0.161 0.000 1.035 4099 T CA 0.009 62.046 62.100 -0.105 0.000 0.941 4099 T CB 0.333 69.153 68.868 -0.080 0.000 1.026 4099 T HN 0.079 nan 8.240 nan 0.000 0.533 4100 L N 0.675 121.762 121.223 -0.227 0.000 3.888 4100 L HA 0.392 4.732 4.340 0.000 0.000 0.369 4100 L C 0.296 177.032 176.870 -0.222 0.000 1.200 4100 L CA 0.378 55.049 54.840 -0.281 0.000 1.268 4100 L CB -0.263 41.466 42.059 -0.551 0.000 1.573 4100 L HN 0.576 nan 8.230 nan 0.000 0.632 4101 E N 2.490 122.591 120.200 -0.166 0.000 2.359 4101 E HA -0.254 4.096 4.350 0.000 0.000 0.157 4101 E C -1.076 175.467 176.600 -0.095 0.000 1.718 4101 E CA 0.815 57.153 56.400 -0.104 0.000 0.620 4101 E CB -0.539 29.117 29.700 -0.073 0.000 1.057 4101 E HN 0.306 nan 8.360 nan 0.000 0.322 4102 D N 2.993 123.346 120.400 -0.079 0.000 2.115 4102 D HA 0.155 4.795 4.640 0.000 0.000 0.161 4102 D C -2.757 173.613 176.300 0.115 0.000 1.181 4102 D CA -0.818 53.174 54.000 -0.014 0.000 0.868 4102 D CB 1.194 41.972 40.800 -0.036 0.000 2.440 4102 D HN 0.053 nan 8.370 nan 0.000 0.502 4103 P HA -0.022 nan 4.420 nan 0.000 0.266 4103 P C 0.193 177.648 177.300 0.257 0.000 1.186 4103 P CA -0.397 62.786 63.100 0.139 0.000 0.767 4103 P CB 0.446 32.089 31.700 -0.094 0.000 0.820 4104 V N 0.502 120.558 119.914 0.237 0.000 2.788 4104 V HA 0.197 4.317 4.120 0.000 0.000 0.307 4104 V C 0.503 176.666 176.094 0.114 0.000 1.069 4104 V CA -0.135 62.171 62.300 0.010 0.000 1.173 4104 V CB -0.323 31.506 31.823 0.010 0.000 0.925 4104 V HN 0.712 nan 8.190 nan 0.000 0.492 4105 T N 1.600 116.178 114.554 0.040 0.000 2.897 4105 T HA 0.392 4.742 4.350 0.000 0.000 0.294 4105 T C 1.000 175.693 174.700 -0.012 0.000 1.004 4105 T CA -0.061 62.076 62.100 0.062 0.000 1.106 4105 T CB 1.433 70.331 68.868 0.050 0.000 0.949 4105 T HN 0.647 nan 8.240 nan 0.000 0.520 4106 V N 2.302 122.192 119.914 -0.041 0.000 2.380 4106 V HA -0.172 3.948 4.120 0.000 0.000 0.251 4106 V C 2.767 178.670 176.094 -0.318 0.000 1.063 4106 V CA 2.385 64.602 62.300 -0.138 0.000 1.055 4106 V CB -1.086 30.702 31.823 -0.059 0.000 0.657 4106 V HN 1.096 nan 8.190 nan 0.000 0.455 4107 E N -0.488 119.523 120.200 -0.315 0.000 2.077 4107 E HA -0.285 4.065 4.350 0.000 0.000 0.193 4107 E C 2.183 178.540 176.600 -0.406 0.000 0.989 4107 E CA 1.737 57.802 56.400 -0.557 0.000 0.800 4107 E CB -0.298 29.278 29.700 -0.207 0.000 0.746 4107 E HN 0.750 nan 8.360 nan 0.000 0.452 4108 Y N 0.737 120.850 120.300 -0.312 0.000 2.220 4108 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 4108 Y C 2.096 177.840 175.900 -0.259 0.000 1.129 4108 Y CA 1.153 59.088 58.100 -0.275 0.000 1.161 4108 Y CB -0.102 38.209 38.460 -0.249 0.000 0.997 4108 Y HN 0.089 nan 8.280 nan 0.000 0.522 4109 L N -0.292 120.738 121.223 -0.321 0.000 2.042 4109 L HA -0.232 4.108 4.340 0.000 0.000 0.210 4109 L C 2.001 178.664 176.870 -0.346 0.000 1.076 4109 L CA 2.412 57.055 54.840 -0.329 0.000 0.749 4109 L CB -0.902 41.041 42.059 -0.194 0.000 0.893 4109 L HN 0.338 nan 8.230 nan 0.000 0.432 4110 T N -0.508 113.804 114.554 -0.404 0.000 2.674 4110 T HA -0.254 4.096 4.350 0.000 0.000 0.265 4110 T C 1.890 176.267 174.700 -0.539 0.000 1.039 4110 T CA 1.772 63.612 62.100 -0.434 0.000 1.150 4110 T CB -0.217 68.317 68.868 -0.558 0.000 0.864 4110 T HN 0.338 nan 8.240 nan 0.000 0.427 4111 R N -0.392 119.655 120.500 -0.755 0.000 2.127 4111 R HA -0.156 4.184 4.340 0.000 0.000 0.238 4111 R C 2.248 178.272 176.300 -0.461 0.000 1.134 4111 R CA 1.391 56.998 56.100 -0.823 0.000 0.975 4111 R CB -0.424 29.421 30.300 -0.760 0.000 0.865 4111 R HN 0.535 nan 8.270 nan 0.000 0.447 4112 Y N 0.105 120.046 120.300 -0.598 0.000 2.220 4112 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 4112 Y C 1.828 177.533 175.900 -0.325 0.000 1.129 4112 Y CA 1.374 59.182 58.100 -0.486 0.000 1.161 4112 Y CB -0.196 37.868 38.460 -0.660 0.000 0.997 4112 Y HN -0.132 nan 8.280 nan 0.000 0.522 4113 V N 0.756 120.395 119.914 -0.459 0.000 2.261 4113 V HA -0.314 3.806 4.120 0.000 0.000 0.246 4113 V C 2.735 178.589 176.094 -0.398 0.000 1.047 4113 V CA 1.983 64.002 62.300 -0.469 0.000 1.015 4113 V CB -1.646 29.994 31.823 -0.306 0.000 0.642 4113 V HN 0.546 nan 8.190 nan 0.000 0.446 4114 A N 0.611 123.265 122.820 -0.277 0.000 1.908 4114 A HA -0.123 4.197 4.320 0.000 0.000 0.218 4114 A C 2.381 179.892 177.584 -0.121 0.000 1.181 4114 A CA 1.960 53.915 52.037 -0.138 0.000 0.627 4114 A CB -1.306 17.695 19.000 0.002 0.000 0.818 4114 A HN 0.568 nan 8.150 nan 0.000 0.445 4115 G N -1.268 107.429 108.800 -0.173 0.000 2.498 4115 G HA2 -0.003 3.957 3.960 0.000 0.000 0.219 4115 G HA3 -0.003 3.957 3.960 0.000 0.000 0.219 4115 G C 1.382 176.204 174.900 -0.129 0.000 1.119 4115 G CA 1.078 46.110 45.100 -0.113 0.000 0.766 4115 G HN 0.339 nan 8.290 nan 0.000 0.552 4116 V N 0.144 119.904 119.914 -0.257 0.000 2.500 4116 V HA -0.095 4.025 4.120 0.000 0.000 0.243 4116 V C 2.840 178.949 176.094 0.025 0.000 1.039 4116 V CA 1.698 63.891 62.300 -0.178 0.000 1.053 4116 V CB 0.000 31.567 31.823 -0.427 0.000 0.695 4116 V HN 0.470 nan 8.190 nan 0.000 0.463 4117 Q N -0.565 119.197 119.800 -0.063 0.000 2.181 4117 Q HA -0.276 4.064 4.340 0.000 0.000 0.205 4117 Q C 2.140 178.267 176.000 0.211 0.000 0.980 4117 Q CA 1.373 57.265 55.803 0.149 0.000 0.862 4117 Q CB -0.300 28.461 28.738 0.039 0.000 0.905 4117 Q HN 0.548 nan 8.270 nan 0.000 0.429 4118 Q N 1.627 121.498 119.800 0.119 0.000 2.079 4118 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 4118 Q C 1.821 177.898 176.000 0.127 0.000 0.974 4118 Q CA 1.206 57.073 55.803 0.107 0.000 0.840 4118 Q CB -0.015 28.763 28.738 0.068 0.000 0.898 4118 Q HN 0.270 nan 8.270 nan 0.000 0.430 4119 R N -0.833 119.758 120.500 0.152 0.000 2.323 4119 R HA -0.072 4.268 4.340 0.000 0.000 0.198 4119 R C 0.086 176.481 176.300 0.160 0.000 0.988 4119 R CA 0.135 56.314 56.100 0.132 0.000 1.041 4119 R CB 0.177 30.546 30.300 0.116 0.000 0.926 4119 R HN 0.117 nan 8.270 nan 0.000 0.476 4120 Y N 0.012 120.341 120.300 0.050 0.000 2.928 4120 Y HA 0.098 4.648 4.550 0.000 0.000 0.390 4120 Y C 0.953 176.847 175.900 -0.011 0.000 1.101 4120 Y CA 0.121 58.226 58.100 0.008 0.000 1.777 4120 Y CB 0.476 38.930 38.460 -0.009 0.000 1.720 4120 Y HN 0.149 nan 8.280 nan 0.000 0.484 4121 T N -5.665 108.928 114.554 0.065 0.000 3.714 4121 T HA -0.066 4.284 4.350 0.000 0.000 0.244 4121 T C 1.372 176.068 174.700 -0.005 0.000 0.900 4121 T CA 0.195 62.314 62.100 0.031 0.000 1.114 4121 T CB -0.196 68.704 68.868 0.053 0.000 1.072 4121 T HN 0.231 nan 8.240 nan 0.000 0.379 4122 Q N 2.583 122.385 119.800 0.003 0.000 2.515 4122 Q HA 0.300 4.640 4.340 0.000 0.000 0.212 4122 Q C 0.226 176.213 176.000 -0.022 0.000 0.970 4122 Q CA 0.516 56.314 55.803 -0.008 0.000 0.941 4122 Q CB -0.307 28.432 28.738 0.003 0.000 0.998 4122 Q HN 0.625 nan 8.270 nan 0.000 0.518 4123 S N -2.157 113.518 115.700 -0.041 0.000 2.569 4123 S HA 0.683 5.154 4.470 0.000 0.000 0.280 4123 S C 0.773 175.326 174.600 -0.079 0.000 1.111 4123 S CA -0.478 57.691 58.200 -0.052 0.000 0.887 4123 S CB 1.570 64.742 63.200 -0.046 0.000 1.095 4123 S HN 0.400 nan 8.310 nan 0.000 0.476 4124 G N 1.070 109.830 108.800 -0.066 0.000 2.693 4124 G HA2 0.021 3.981 3.960 0.000 0.000 0.240 4124 G HA3 0.021 3.981 3.960 0.000 0.000 0.240 4124 G C 1.152 176.011 174.900 -0.068 0.000 1.102 4124 G CA 0.776 45.832 45.100 -0.072 0.000 0.694 4124 G HN 2.604 nan 8.290 nan 0.000 0.531 4125 G N -1.589 107.167 108.800 -0.073 0.000 2.734 4125 G HA2 0.247 4.207 3.960 0.000 0.000 0.277 4125 G HA3 0.247 4.207 3.960 0.000 0.000 0.277 4125 G C -0.212 174.643 174.900 -0.075 0.000 1.099 4125 G CA 0.392 45.456 45.100 -0.060 0.000 1.218 4125 G HN 1.615 nan 8.290 nan 0.000 0.554 4126 V N 1.240 121.092 119.914 -0.103 0.000 3.074 4126 V HA 0.781 4.901 4.120 0.000 0.000 0.314 4126 V C 0.834 176.880 176.094 -0.081 0.000 1.117 4126 V CA -0.798 61.431 62.300 -0.119 0.000 1.014 4126 V CB 2.060 33.754 31.823 -0.215 0.000 1.057 4126 V HN 1.016 nan 8.190 nan 0.000 0.438 4127 R N 2.611 123.072 120.500 -0.064 0.000 2.594 4127 R HA 0.448 4.788 4.340 0.000 0.000 0.272 4127 R C -2.668 173.613 176.300 -0.031 0.000 1.074 4127 R CA -0.644 55.434 56.100 -0.037 0.000 1.105 4127 R CB 0.484 30.756 30.300 -0.046 0.000 1.008 4127 R HN 0.425 nan 8.270 nan 0.000 0.472 4128 P HA 0.225 nan 4.420 nan 0.000 0.281 4128 P C -1.065 176.184 177.300 -0.084 0.000 1.281 4128 P CA -0.581 62.525 63.100 0.010 0.000 0.811 4128 P CB 0.431 32.186 31.700 0.091 0.000 1.154 4129 F N -0.613 119.344 119.950 0.011 0.000 2.384 4129 F HA 0.410 4.937 4.527 0.000 0.000 0.338 4129 F C 1.752 177.552 175.800 0.001 0.000 1.103 4129 F CA 0.345 58.322 58.000 -0.038 0.000 1.157 4129 F CB 0.420 39.347 39.000 -0.123 0.000 1.167 4129 F HN 0.308 nan 8.300 nan 0.000 0.529 4130 G N 2.218 111.142 108.800 0.206 0.000 3.639 4130 G HA2 0.438 4.398 3.960 0.000 0.000 0.279 4130 G HA3 0.438 4.398 3.960 0.000 0.000 0.279 4130 G C -0.972 174.020 174.900 0.153 0.000 1.312 4130 G CA -0.115 45.073 45.100 0.146 0.000 1.355 4130 G HN 0.501 nan 8.290 nan 0.000 0.595 4131 V N -3.357 116.650 119.914 0.155 0.000 2.808 4131 V HA 0.777 4.897 4.120 0.000 0.000 0.308 4131 V C -0.334 175.806 176.094 0.078 0.000 1.099 4131 V CA -1.044 61.335 62.300 0.133 0.000 0.920 4131 V CB 1.593 33.479 31.823 0.104 0.000 1.014 4131 V HN 0.009 nan 8.190 nan 0.000 0.425 4132 S N 2.100 117.840 115.700 0.067 0.000 2.608 4132 S HA 0.896 5.366 4.470 0.000 0.000 0.291 4132 S C 0.101 174.728 174.600 0.045 0.000 1.146 4132 S CA -0.051 58.167 58.200 0.030 0.000 1.043 4132 S CB 1.719 64.919 63.200 0.000 0.000 1.037 4132 S HN 1.370 nan 8.310 nan 0.000 0.520 4133 T N 0.522 115.085 114.554 0.015 0.000 2.906 4133 T HA 0.757 5.107 4.350 0.000 0.000 0.295 4133 T C -1.279 173.421 174.700 0.000 0.000 1.061 4133 T CA -0.744 61.372 62.100 0.027 0.000 1.000 4133 T CB 0.752 69.609 68.868 -0.018 0.000 1.103 4133 T HN 0.232 nan 8.240 nan 0.000 0.486 4134 L N 2.035 123.259 121.223 0.001 0.000 2.346 4134 L HA 0.717 5.057 4.340 0.000 0.000 0.274 4134 L C -0.624 176.250 176.870 0.006 0.000 1.007 4134 L CA -0.672 54.162 54.840 -0.010 0.000 0.818 4134 L CB 1.847 43.875 42.059 -0.051 0.000 1.284 4134 L HN 0.703 nan 8.230 nan 0.000 0.424 4135 I N 2.540 123.129 120.570 0.031 0.000 2.500 4135 I HA 0.723 4.893 4.170 0.000 0.000 0.286 4135 I C -0.486 175.654 176.117 0.038 0.000 1.063 4135 I CA -0.286 61.023 61.300 0.015 0.000 1.062 4135 I CB 1.827 39.819 38.000 -0.012 0.000 1.223 4135 I HN 0.698 nan 8.210 nan 0.000 0.435 4136 A N 4.371 127.187 122.820 -0.007 0.000 2.437 4136 A HA 1.062 5.382 4.320 0.000 0.000 0.292 4136 A C -0.172 177.372 177.584 -0.066 0.000 1.173 4136 A CA -0.305 51.715 52.037 -0.027 0.000 0.785 4136 A CB 1.866 20.843 19.000 -0.039 0.000 1.351 4136 A HN 1.046 nan 8.150 nan 0.000 0.431 4137 G N -1.658 107.065 108.800 -0.129 0.000 2.347 4137 G HA2 0.443 4.403 3.960 0.000 0.000 0.477 4137 G HA3 0.443 4.403 3.960 0.000 0.000 0.477 4137 G C -1.370 173.408 174.900 -0.204 0.000 1.349 4137 G CA -0.903 44.136 45.100 -0.103 0.000 1.000 4137 G HN 0.913 nan 8.290 nan 0.000 0.605 4138 F N 1.485 121.469 119.950 0.056 0.000 2.436 4138 F HA 0.411 4.938 4.527 0.000 0.000 0.340 4138 F C 0.910 176.808 175.800 0.163 0.000 1.113 4138 F CA -0.752 57.309 58.000 0.101 0.000 1.022 4138 F CB 1.333 40.397 39.000 0.106 0.000 1.128 4138 F HN 0.353 nan 8.300 nan 0.000 0.466 4139 D N 3.942 124.514 120.400 0.287 0.000 2.341 4139 D HA -0.010 4.630 4.640 0.000 0.000 0.235 4139 D C -2.212 174.263 176.300 0.291 0.000 1.265 4139 D CA -0.237 53.920 54.000 0.262 0.000 0.888 4139 D CB 0.186 41.091 40.800 0.174 0.000 1.192 4139 D HN 0.187 nan 8.370 nan 0.000 0.462 4140 P HA 0.085 nan 4.420 nan 0.000 0.276 4140 P C 0.372 177.716 177.300 0.073 0.000 1.235 4140 P CA -0.005 63.148 63.100 0.088 0.000 0.772 4140 P CB 1.418 33.129 31.700 0.019 0.000 0.871 4141 R N -0.271 120.258 120.500 0.048 0.000 1.195 4141 R HA -0.204 4.136 4.340 0.000 0.000 0.014 4141 R C 0.540 176.877 176.300 0.062 0.000 0.961 4141 R CA 1.990 58.112 56.100 0.037 0.000 1.984 4141 R CB -2.398 27.918 30.300 0.028 0.000 0.125 4141 R HN 0.594 nan 8.270 nan 0.000 0.732 4142 D N 2.165 122.617 120.400 0.087 0.000 2.795 4142 D HA -0.106 4.534 4.640 0.000 0.000 0.221 4142 D C 0.271 176.669 176.300 0.163 0.000 1.108 4142 D CA 1.412 55.480 54.000 0.114 0.000 0.832 4142 D CB 0.338 41.213 40.800 0.125 0.000 1.183 4142 D HN 0.405 nan 8.370 nan 0.000 0.503 4143 D N 2.129 122.627 120.400 0.164 0.000 2.538 4143 D HA 0.026 4.666 4.640 0.000 0.000 0.231 4143 D C -0.144 176.378 176.300 0.370 0.000 1.229 4143 D CA -0.321 53.811 54.000 0.220 0.000 0.828 4143 D CB -0.259 40.584 40.800 0.072 0.000 1.035 4143 D HN 0.410 nan 8.370 nan 0.000 0.495 4144 E N 1.862 122.241 120.200 0.299 0.000 2.089 4144 E HA 0.250 4.600 4.350 0.000 0.000 0.284 4144 E C -2.392 174.276 176.600 0.114 0.000 1.023 4144 E CA -2.221 54.303 56.400 0.205 0.000 0.819 4144 E CB 1.292 31.067 29.700 0.126 0.000 1.076 4144 E HN 0.003 nan 8.360 nan 0.000 0.396 4145 P HA -0.064 nan 4.420 nan 0.000 0.265 4145 P C -0.966 176.204 177.300 -0.217 0.000 1.187 4145 P CA 0.572 63.415 63.100 -0.429 0.000 0.766 4145 P CB 0.474 32.033 31.700 -0.236 0.000 0.820 4146 K N 2.646 122.899 120.400 -0.245 0.000 2.427 4146 K HA 0.590 4.910 4.320 0.000 0.000 0.252 4146 K C -0.988 175.602 176.600 -0.016 0.000 0.931 4146 K CA -0.735 55.531 56.287 -0.036 0.000 0.793 4146 K CB 2.451 35.029 32.500 0.131 0.000 1.211 4146 K HN 0.410 nan 8.250 nan 0.000 0.426 4147 L N 3.074 124.280 121.223 -0.028 0.000 2.436 4147 L HA 0.512 4.852 4.340 0.000 0.000 0.268 4147 L C -1.737 175.110 176.870 -0.038 0.000 0.974 4147 L CA -0.782 54.066 54.840 0.013 0.000 0.826 4147 L CB 1.392 43.430 42.059 -0.035 0.000 1.291 4147 L HN 0.596 nan 8.230 nan 0.000 0.406 4148 Y N 2.031 122.371 120.300 0.067 0.000 2.634 4148 Y HA 0.565 5.115 4.550 0.000 0.000 0.340 4148 Y C -0.625 175.336 175.900 0.101 0.000 1.058 4148 Y CA -0.604 57.580 58.100 0.140 0.000 1.081 4148 Y CB 2.018 40.543 38.460 0.109 0.000 1.295 4148 Y HN 0.423 nan 8.280 nan 0.000 0.487 4149 Q N 1.249 121.242 119.800 0.321 0.000 2.315 4149 Q HA 0.547 4.887 4.340 0.000 0.000 0.273 4149 Q C -1.711 174.397 176.000 0.179 0.000 1.053 4149 Q CA -0.710 55.177 55.803 0.140 0.000 0.817 4149 Q CB 2.520 31.233 28.738 -0.040 0.000 1.326 4149 Q HN 0.871 nan 8.270 nan 0.000 0.423 4150 T N 0.115 114.723 114.554 0.090 0.000 2.924 4150 T HA 0.772 5.122 4.350 0.000 0.000 0.291 4150 T C -0.613 174.115 174.700 0.046 0.000 1.045 4150 T CA -0.716 61.433 62.100 0.081 0.000 1.015 4150 T CB 1.929 70.808 68.868 0.018 0.000 1.103 4150 T HN 0.672 nan 8.240 nan 0.000 0.496 4151 E N 0.141 120.374 120.200 0.055 0.000 2.390 4151 E HA 0.396 4.746 4.350 0.000 0.000 0.277 4151 E C -2.725 173.911 176.600 0.060 0.000 0.939 4151 E CA -2.399 54.031 56.400 0.049 0.000 0.769 4151 E CB 1.544 31.277 29.700 0.055 0.000 1.251 4151 E HN 0.216 nan 8.360 nan 0.000 0.450 4152 P HA -0.283 nan 4.420 nan 0.000 0.219 4152 P C 1.325 178.688 177.300 0.106 0.000 1.145 4152 P CA 1.775 64.942 63.100 0.111 0.000 0.813 4152 P CB 0.176 31.945 31.700 0.115 0.000 0.771 4153 S N -1.698 114.052 115.700 0.083 0.000 2.338 4153 S HA 0.032 4.502 4.470 0.000 0.000 0.218 4153 S C 1.556 176.202 174.600 0.077 0.000 1.032 4153 S CA 1.801 60.045 58.200 0.075 0.000 0.999 4153 S CB -0.752 62.485 63.200 0.061 0.000 0.905 4153 S HN 0.290 nan 8.310 nan 0.000 0.439 4154 G N -0.270 108.577 108.800 0.077 0.000 2.407 4154 G HA2 -0.005 3.955 3.960 0.000 0.000 0.210 4154 G HA3 -0.005 3.955 3.960 0.000 0.000 0.210 4154 G C -0.410 174.561 174.900 0.119 0.000 1.015 4154 G CA -0.251 44.899 45.100 0.083 0.000 0.807 4154 G HN 0.397 nan 8.290 nan 0.000 0.539 4155 I N 2.053 122.689 120.570 0.110 0.000 2.331 4155 I HA 0.574 4.744 4.170 0.000 0.000 0.292 4155 I C 0.154 176.383 176.117 0.187 0.000 0.998 4155 I CA -1.385 59.976 61.300 0.102 0.000 1.267 4155 I CB 0.760 38.799 38.000 0.065 0.000 1.386 4155 I HN 0.264 nan 8.210 nan 0.000 0.476 4156 Y N 4.124 124.475 120.300 0.085 0.000 2.429 4156 Y HA 0.888 5.438 4.550 0.000 0.000 0.342 4156 Y C -0.498 175.517 175.900 0.192 0.000 1.004 4156 Y CA -1.302 56.883 58.100 0.142 0.000 1.075 4156 Y CB 1.358 39.884 38.460 0.110 0.000 1.214 4156 Y HN 0.526 nan 8.280 nan 0.000 0.455 4157 S N 1.095 116.996 115.700 0.333 0.000 2.549 4157 S HA 0.717 5.187 4.470 0.000 0.000 0.280 4157 S C -0.967 173.727 174.600 0.157 0.000 1.109 4157 S CA -0.867 57.431 58.200 0.165 0.000 0.905 4157 S CB 1.330 64.649 63.200 0.198 0.000 1.081 4157 S HN 1.066 nan 8.310 nan 0.000 0.477 4158 S N 0.640 116.204 115.700 -0.226 0.000 2.508 4158 S HA 0.755 5.225 4.470 0.000 0.000 0.284 4158 S C -1.434 172.941 174.600 -0.373 0.000 1.192 4158 S CA -0.661 57.233 58.200 -0.511 0.000 1.070 4158 S CB -0.031 62.745 63.200 -0.706 0.000 1.004 4158 S HN 0.758 nan 8.310 nan 0.000 0.493 4159 W N 0.856 121.976 121.300 -0.299 0.000 2.883 4159 W HA 0.514 5.174 4.660 0.000 0.000 0.335 4159 W C 1.087 177.469 176.519 -0.229 0.000 1.083 4159 W CA -0.800 56.417 57.345 -0.213 0.000 1.233 4159 W CB 1.870 31.229 29.460 -0.169 0.000 1.412 4159 W HN 0.657 nan 8.180 nan 0.000 0.490 4160 S N 1.411 117.087 115.700 -0.039 0.000 2.447 4160 S HA 0.304 4.774 4.470 0.000 0.000 0.233 4160 S C 0.369 174.739 174.600 -0.383 0.000 1.006 4160 S CA 1.293 59.388 58.200 -0.175 0.000 0.957 4160 S CB -0.083 63.024 63.200 -0.154 0.000 0.773 4160 S HN 0.535 nan 8.310 nan 0.000 0.507 4161 A N -0.015 122.693 122.820 -0.187 0.000 2.550 4161 A HA 0.666 4.986 4.320 0.000 0.000 0.295 4161 A C -1.361 176.188 177.584 -0.059 0.000 1.001 4161 A CA -0.733 51.188 52.037 -0.192 0.000 0.660 4161 A CB 0.939 19.696 19.000 -0.406 0.000 1.308 4161 A HN 0.119 nan 8.150 nan 0.000 0.426 4162 Q N -0.401 119.276 119.800 -0.204 0.000 2.829 4162 Q HA 0.741 5.081 4.340 0.000 0.000 0.296 4162 Q C -1.213 174.579 176.000 -0.347 0.000 0.893 4162 Q CA 0.381 55.921 55.803 -0.439 0.000 0.772 4162 Q CB 1.606 29.712 28.738 -1.053 0.000 1.489 4162 Q HN 1.757 nan 8.270 nan 0.000 0.420 4163 T N 1.284 115.614 114.554 -0.374 0.000 2.923 4163 T HA 0.799 5.149 4.350 0.000 0.000 0.311 4163 T C -1.904 172.635 174.700 -0.269 0.000 1.183 4163 T CA -0.355 61.587 62.100 -0.263 0.000 1.020 4163 T CB 1.145 69.906 68.868 -0.178 0.000 1.165 4163 T HN 0.605 nan 8.240 nan 0.000 0.482 4164 I N 2.465 122.912 120.570 -0.206 0.000 2.865 4164 I HA 0.875 5.045 4.170 0.000 0.000 0.302 4164 I C 0.237 176.281 176.117 -0.122 0.000 1.140 4164 I CA 0.786 61.990 61.300 -0.159 0.000 1.021 4164 I CB 1.755 39.664 38.000 -0.152 0.000 1.233 4164 I HN 1.086 nan 8.210 nan 0.000 0.427 4165 G N 5.669 114.412 108.800 -0.094 0.000 2.225 4165 G HA2 0.094 4.054 3.960 0.000 0.000 0.203 4165 G HA3 0.094 4.054 3.960 0.000 0.000 0.203 4165 G C -1.278 173.581 174.900 -0.068 0.000 1.335 4165 G CA -0.402 44.647 45.100 -0.086 0.000 1.183 4165 G HN 0.864 nan 8.290 nan 0.000 0.488 4166 R N 0.413 120.871 120.500 -0.071 0.000 2.265 4166 R HA 0.642 4.982 4.340 0.000 0.000 0.319 4166 R C 0.304 176.572 176.300 -0.053 0.000 1.006 4166 R CA 0.321 56.389 56.100 -0.054 0.000 0.880 4166 R CB 0.058 30.327 30.300 -0.051 0.000 1.077 4166 R HN 0.826 nan 8.270 nan 0.000 0.454 4167 N N 1.133 119.809 118.700 -0.041 0.000 2.725 4167 N HA -0.279 4.461 4.740 0.000 0.000 0.249 4167 N C 0.446 175.929 175.510 -0.044 0.000 1.103 4167 N CA 0.967 53.996 53.050 -0.035 0.000 0.707 4167 N CB -0.728 37.739 38.487 -0.034 0.000 1.043 4167 N HN 0.880 nan 8.380 nan 0.000 0.553 4168 S N -0.525 115.143 115.700 -0.053 0.000 2.428 4168 S HA -0.119 4.351 4.470 0.000 0.000 0.230 4168 S C 1.588 176.157 174.600 -0.052 0.000 1.014 4168 S CA 0.935 59.093 58.200 -0.070 0.000 0.957 4168 S CB 0.121 63.269 63.200 -0.086 0.000 0.784 4168 S HN 0.450 nan 8.310 nan 0.000 0.499 4169 K N 0.830 121.212 120.400 -0.031 0.000 2.148 4169 K HA -0.029 4.291 4.320 0.000 0.000 0.204 4169 K C 1.907 178.513 176.600 0.010 0.000 1.050 4169 K CA 1.517 57.798 56.287 -0.010 0.000 0.942 4169 K CB -0.420 32.078 32.500 -0.003 0.000 0.724 4169 K HN 0.425 nan 8.250 nan 0.000 0.446 4170 T N 0.386 114.945 114.554 0.009 0.000 2.833 4170 T HA -0.097 4.253 4.350 0.000 0.000 0.269 4170 T C 1.715 176.455 174.700 0.066 0.000 1.054 4170 T CA 1.371 63.492 62.100 0.035 0.000 1.135 4170 T CB 0.015 68.896 68.868 0.021 0.000 0.869 4170 T HN 0.006 nan 8.240 nan 0.000 0.466 4171 V N 0.817 120.743 119.914 0.020 0.000 2.446 4171 V HA 0.035 4.155 4.120 0.000 0.000 0.244 4171 V C 2.463 178.597 176.094 0.067 0.000 1.039 4171 V CA 1.104 63.411 62.300 0.011 0.000 1.045 4171 V CB -0.568 31.208 31.823 -0.078 0.000 0.681 4171 V HN 0.253 nan 8.190 nan 0.000 0.459 4172 R N 0.341 120.853 120.500 0.020 0.000 2.127 4172 R HA -0.238 4.102 4.340 0.000 0.000 0.238 4172 R C 2.324 178.677 176.300 0.089 0.000 1.134 4172 R CA 1.885 58.002 56.100 0.027 0.000 0.975 4172 R CB -0.078 30.212 30.300 -0.017 0.000 0.865 4172 R HN 0.640 nan 8.270 nan 0.000 0.447 4173 E N -0.077 120.180 120.200 0.095 0.000 2.046 4173 E HA -0.191 4.159 4.350 0.000 0.000 0.190 4173 E C 1.595 178.271 176.600 0.126 0.000 0.982 4173 E CA 1.370 57.826 56.400 0.094 0.000 0.800 4173 E CB -0.507 29.236 29.700 0.073 0.000 0.756 4173 E HN 0.360 nan 8.360 nan 0.000 0.449 4174 F N 0.779 120.736 119.950 0.013 0.000 2.043 4174 F HA -0.223 4.304 4.527 0.000 0.000 0.297 4174 F C 1.930 177.751 175.800 0.035 0.000 1.121 4174 F CA 1.895 59.907 58.000 0.019 0.000 1.199 4174 F CB -0.242 38.764 39.000 0.011 0.000 0.968 4174 F HN 0.069 nan 8.300 nan 0.000 0.478 4175 L N 0.243 121.754 121.223 0.480 0.000 2.012 4175 L HA -0.251 4.089 4.340 0.000 0.000 0.210 4175 L C 2.462 179.452 176.870 0.199 0.000 1.073 4175 L CA 1.862 56.919 54.840 0.361 0.000 0.748 4175 L CB -0.863 41.322 42.059 0.210 0.000 0.891 4175 L HN 0.209 nan 8.230 nan 0.000 0.431 4176 E N 0.131 120.417 120.200 0.143 0.000 2.114 4176 E HA -0.254 4.096 4.350 0.000 0.000 0.199 4176 E C 1.583 178.228 176.600 0.075 0.000 1.008 4176 E CA 1.355 57.822 56.400 0.113 0.000 0.810 4176 E CB 0.065 29.820 29.700 0.091 0.000 0.739 4176 E HN 0.378 nan 8.360 nan 0.000 0.456 4177 K N -0.038 120.368 120.400 0.011 0.000 2.469 4177 K HA 0.094 4.414 4.320 0.000 0.000 0.201 4177 K C 0.673 177.214 176.600 -0.098 0.000 1.028 4177 K CA -0.026 56.229 56.287 -0.052 0.000 1.170 4177 K CB 0.412 32.854 32.500 -0.096 0.000 0.874 4177 K HN 0.033 nan 8.250 nan 0.000 0.507 4178 N N -0.609 118.074 118.700 -0.028 0.000 2.166 4178 N HA -0.003 4.737 4.740 0.000 0.000 0.222 4178 N C -0.987 174.596 175.510 0.122 0.000 1.282 4178 N CA -0.002 53.041 53.050 -0.012 0.000 0.890 4178 N CB 0.815 39.259 38.487 -0.071 0.000 1.114 4178 N HN 0.083 nan 8.380 nan 0.000 0.494 4179 Y N 2.314 122.640 120.300 0.042 0.000 2.387 4179 Y HA 0.318 4.868 4.550 0.000 0.000 0.336 4179 Y C -1.066 174.852 175.900 0.030 0.000 1.067 4179 Y CA -0.763 57.368 58.100 0.052 0.000 1.114 4179 Y CB 0.871 39.375 38.460 0.074 0.000 1.208 4179 Y HN 0.009 nan 8.280 nan 0.000 0.458 4180 D N 3.477 123.745 120.400 -0.219 0.000 2.819 4180 D HA 0.300 4.940 4.640 0.000 0.000 0.232 4180 D C 0.014 176.197 176.300 -0.196 0.000 1.160 4180 D CA -0.884 53.060 54.000 -0.092 0.000 0.858 4180 D CB 1.570 42.334 40.800 -0.061 0.000 1.610 4180 D HN 0.591 nan 8.370 nan 0.000 0.481 4181 R N 0.841 121.342 120.500 0.001 0.000 2.096 4181 R HA -0.109 4.231 4.340 0.000 0.000 0.235 4181 R C 1.966 178.246 176.300 -0.034 0.000 1.127 4181 R CA 1.528 57.644 56.100 0.025 0.000 0.968 4181 R CB -0.196 30.148 30.300 0.074 0.000 0.861 4181 R HN 0.593 nan 8.270 nan 0.000 0.440 4182 K N 0.552 120.930 120.400 -0.037 0.000 2.059 4182 K HA -0.143 4.177 4.320 0.000 0.000 0.212 4182 K C 0.418 176.985 176.600 -0.054 0.000 1.050 4182 K CA 1.299 57.565 56.287 -0.036 0.000 0.927 4182 K CB -0.072 32.410 32.500 -0.030 0.000 0.714 4182 K HN 0.023 nan 8.250 nan 0.000 0.447 4183 E N 1.634 121.777 120.200 -0.095 0.000 2.331 4183 E HA 0.344 4.694 4.350 0.000 0.000 0.243 4183 E C -2.629 173.857 176.600 -0.190 0.000 0.925 4183 E CA -2.297 54.040 56.400 -0.105 0.000 0.760 4183 E CB 2.002 31.655 29.700 -0.078 0.000 1.254 4183 E HN 0.139 nan 8.360 nan 0.000 0.419 4184 P HA 0.295 nan 4.420 nan 0.000 0.284 4184 P C -2.567 174.670 177.300 -0.104 0.000 1.253 4184 P CA -1.942 61.020 63.100 -0.231 0.000 0.800 4184 P CB 0.177 31.838 31.700 -0.066 0.000 0.961 4185 P HA -0.086 nan 4.420 nan 0.000 0.243 4185 P C 0.602 177.926 177.300 0.041 0.000 1.134 4185 P CA 0.808 63.912 63.100 0.007 0.000 1.109 4185 P CB -0.425 31.314 31.700 0.065 0.000 1.140 4186 A N 3.233 126.070 122.820 0.028 0.000 1.873 4186 A HA -0.060 4.260 4.320 0.000 0.000 0.215 4186 A C 1.079 178.696 177.584 0.055 0.000 1.186 4186 A CA 1.232 53.294 52.037 0.042 0.000 0.616 4186 A CB -1.055 17.962 19.000 0.028 0.000 0.823 4186 A HN 0.367 nan 8.150 nan 0.000 0.442 4187 T N 0.818 115.402 114.554 0.049 0.000 2.928 4187 T HA 0.256 4.606 4.350 0.000 0.000 0.305 4187 T C 1.619 176.364 174.700 0.075 0.000 1.035 4187 T CA 0.286 62.419 62.100 0.055 0.000 1.145 4187 T CB 1.214 70.111 68.868 0.049 0.000 0.963 4187 T HN 0.175 nan 8.240 nan 0.000 0.545 4188 V N 3.330 123.289 119.914 0.076 0.000 2.219 4188 V HA -0.248 3.872 4.120 0.000 0.000 0.248 4188 V C 2.460 178.619 176.094 0.107 0.000 1.053 4188 V CA 2.177 64.531 62.300 0.089 0.000 1.009 4188 V CB -0.855 31.015 31.823 0.077 0.000 0.636 4188 V HN 0.993 nan 8.190 nan 0.000 0.445 4189 E N 0.899 121.166 120.200 0.112 0.000 2.065 4189 E HA -0.341 4.009 4.350 0.000 0.000 0.201 4189 E C 2.254 178.965 176.600 0.185 0.000 1.016 4189 E CA 2.190 58.688 56.400 0.163 0.000 0.818 4189 E CB -0.201 29.566 29.700 0.110 0.000 0.749 4189 E HN 0.902 nan 8.360 nan 0.000 0.453 4190 E N -0.194 120.079 120.200 0.121 0.000 2.274 4190 E HA -0.152 4.198 4.350 0.000 0.000 0.194 4190 E C 2.188 178.864 176.600 0.126 0.000 0.996 4190 E CA 0.974 57.442 56.400 0.114 0.000 0.840 4190 E CB -0.497 29.245 29.700 0.070 0.000 0.772 4190 E HN 0.269 nan 8.360 nan 0.000 0.491 4191 C N 0.299 119.671 119.300 0.120 0.000 2.432 4191 C HA 0.010 4.470 4.460 0.000 0.000 0.280 4191 C C 2.451 177.507 174.990 0.110 0.000 1.353 4191 C CA 0.583 59.672 59.018 0.118 0.000 1.766 4191 C CB -0.718 27.090 27.740 0.114 0.000 1.924 4191 C HN 0.448 nan 8.230 nan 0.000 0.509 4192 V N 0.756 120.738 119.914 0.112 0.000 2.407 4192 V HA -0.136 3.984 4.120 0.000 0.000 0.245 4192 V C 2.512 178.683 176.094 0.128 0.000 1.041 4192 V CA 1.983 64.317 62.300 0.056 0.000 1.040 4192 V CB -0.796 30.988 31.823 -0.065 0.000 0.671 4192 V HN 0.556 nan 8.190 nan 0.000 0.455 4193 K N -0.080 120.482 120.400 0.269 0.000 2.127 4193 K HA -0.298 4.022 4.320 0.000 0.000 0.212 4193 K C 2.053 178.753 176.600 0.166 0.000 1.050 4193 K CA 2.235 58.683 56.287 0.267 0.000 0.929 4193 K CB -0.247 32.359 32.500 0.176 0.000 0.715 4193 K HN 0.369 nan 8.250 nan 0.000 0.457 4194 L N 0.456 121.761 121.223 0.137 0.000 2.127 4194 L HA -0.031 4.309 4.340 0.000 0.000 0.203 4194 L C 1.823 178.733 176.870 0.067 0.000 1.080 4194 L CA 1.958 56.877 54.840 0.132 0.000 0.768 4194 L CB -0.757 41.401 42.059 0.166 0.000 0.924 4194 L HN 0.164 nan 8.230 nan 0.000 0.444 4195 T N -1.045 113.532 114.554 0.038 0.000 2.881 4195 T HA -0.102 4.248 4.350 0.000 0.000 0.270 4195 T C 1.946 176.602 174.700 -0.073 0.000 1.068 4195 T CA 1.363 63.447 62.100 -0.027 0.000 1.131 4195 T CB -0.556 68.294 68.868 -0.030 0.000 0.871 4195 T HN 0.225 nan 8.240 nan 0.000 0.479 4196 V N 1.733 121.622 119.914 -0.041 0.000 2.229 4196 V HA -0.159 3.961 4.120 0.000 0.000 0.243 4196 V C 2.593 178.635 176.094 -0.087 0.000 1.042 4196 V CA 1.467 63.737 62.300 -0.050 0.000 1.000 4196 V CB -0.716 31.117 31.823 0.016 0.000 0.637 4196 V HN 0.307 nan 8.190 nan 0.000 0.446 4197 R N 1.505 121.971 120.500 -0.057 0.000 2.165 4197 R HA -0.220 4.120 4.340 0.000 0.000 0.254 4197 R C 2.424 178.501 176.300 -0.371 0.000 1.153 4197 R CA 2.038 58.075 56.100 -0.104 0.000 0.971 4197 R CB -0.763 29.561 30.300 0.039 0.000 0.878 4197 R HN 0.728 nan 8.270 nan 0.000 0.449 4198 S N -0.256 115.134 115.700 -0.516 0.000 2.522 4198 S HA 0.025 4.495 4.470 0.000 0.000 0.227 4198 S C 1.723 176.065 174.600 -0.430 0.000 0.986 4198 S CA 0.591 58.309 58.200 -0.803 0.000 0.929 4198 S CB 0.073 62.910 63.200 -0.606 0.000 0.769 4198 S HN 0.248 nan 8.310 nan 0.000 0.529 4199 L N -0.079 120.984 121.223 -0.266 0.000 2.575 4199 L HA 0.370 4.710 4.340 0.000 0.000 0.228 4199 L C 1.985 178.773 176.870 -0.136 0.000 1.075 4199 L CA 0.128 54.862 54.840 -0.177 0.000 0.867 4199 L CB -0.176 41.802 42.059 -0.136 0.000 1.097 4199 L HN 0.252 nan 8.230 nan 0.000 0.485 4200 L N 0.081 121.226 121.223 -0.130 0.000 2.261 4200 L HA -0.190 4.150 4.340 0.000 0.000 0.216 4200 L C 2.442 179.271 176.870 -0.069 0.000 1.114 4200 L CA 0.881 55.674 54.840 -0.079 0.000 0.777 4200 L CB -0.336 41.691 42.059 -0.054 0.000 0.910 4200 L HN 0.318 nan 8.230 nan 0.000 0.440 4201 E N -0.426 119.713 120.200 -0.102 0.000 2.106 4201 E HA -0.127 4.223 4.350 0.000 0.000 0.192 4201 E C 2.077 178.650 176.600 -0.045 0.000 0.984 4201 E CA 1.150 57.515 56.400 -0.058 0.000 0.806 4201 E CB 0.002 29.662 29.700 -0.067 0.000 0.750 4201 E HN 0.363 nan 8.360 nan 0.000 0.458 4202 V N 1.041 120.915 119.914 -0.066 0.000 3.645 4202 V HA -0.025 4.095 4.120 0.000 0.000 0.275 4202 V C 1.605 177.668 176.094 -0.051 0.000 1.356 4202 V CA 0.363 62.631 62.300 -0.054 0.000 1.051 4202 V CB 0.347 32.131 31.823 -0.064 0.000 0.828 4202 V HN 0.006 nan 8.190 nan 0.000 0.441 4203 V N -0.367 119.514 119.914 -0.056 0.000 3.691 4203 V HA -0.034 4.086 4.120 0.000 0.000 0.225 4203 V C 0.821 176.893 176.094 -0.037 0.000 0.773 4203 V CA 1.089 63.359 62.300 -0.050 0.000 1.024 4203 V CB -0.285 31.509 31.823 -0.049 0.000 1.029 4203 V HN 0.462 nan 8.190 nan 0.000 0.382 4204 Q N -2.204 117.577 119.800 -0.031 0.000 1.748 4204 Q HA 0.203 4.543 4.340 0.000 0.000 0.172 4204 Q C 0.257 176.245 176.000 -0.019 0.000 0.810 4204 Q CA 0.695 56.484 55.803 -0.023 0.000 0.831 4204 Q CB 0.841 29.564 28.738 -0.024 0.000 1.249 4204 Q HN 1.037 nan 8.270 nan 0.000 0.375 4205 T N -2.848 111.695 114.554 -0.019 0.000 3.694 4205 T HA 0.326 4.676 4.350 0.000 0.000 0.309 4205 T C 0.300 174.992 174.700 -0.013 0.000 0.869 4205 T CA 1.187 63.279 62.100 -0.014 0.000 1.060 4205 T CB 0.239 69.099 68.868 -0.014 0.000 1.119 4205 T HN 0.554 nan 8.240 nan 0.000 0.576 4206 G N 0.818 109.607 108.800 -0.018 0.000 2.250 4206 G HA2 0.344 4.304 3.960 0.000 0.000 0.196 4206 G HA3 0.344 4.304 3.960 0.000 0.000 0.196 4206 G C 0.971 175.860 174.900 -0.019 0.000 1.308 4206 G CA 0.619 45.710 45.100 -0.016 0.000 1.207 4206 G HN 1.066 nan 8.290 nan 0.000 0.505 4207 A N 0.133 122.947 122.820 -0.010 0.000 1.958 4207 A HA -0.060 4.260 4.320 0.000 0.000 0.221 4207 A C 2.021 179.595 177.584 -0.017 0.000 1.178 4207 A CA 2.585 54.615 52.037 -0.011 0.000 0.642 4207 A CB -0.624 18.378 19.000 0.003 0.000 0.816 4207 A HN 0.691 nan 8.150 nan 0.000 0.453 4208 K N -0.628 119.763 120.400 -0.014 0.000 2.555 4208 K HA -0.021 4.299 4.320 0.000 0.000 0.193 4208 K C 1.247 177.834 176.600 -0.022 0.000 1.032 4208 K CA 0.720 56.998 56.287 -0.015 0.000 1.004 4208 K CB -0.063 32.430 32.500 -0.011 0.000 0.804 4208 K HN 0.392 nan 8.250 nan 0.000 0.496 4209 N N 0.144 118.826 118.700 -0.029 0.000 2.511 4209 N HA 0.200 4.940 4.740 0.000 0.000 0.190 4209 N C -0.140 175.341 175.510 -0.048 0.000 1.037 4209 N CA 0.596 53.624 53.050 -0.037 0.000 0.895 4209 N CB 0.768 39.233 38.487 -0.038 0.000 1.149 4209 N HN -0.042 nan 8.380 nan 0.000 0.437 4210 I N 0.953 121.492 120.570 -0.053 0.000 2.582 4210 I HA 0.261 4.431 4.170 0.000 0.000 0.292 4210 I C -0.587 175.492 176.117 -0.064 0.000 1.066 4210 I CA -0.704 60.557 61.300 -0.065 0.000 1.053 4210 I CB 2.424 40.376 38.000 -0.080 0.000 1.241 4210 I HN -0.070 nan 8.210 nan 0.000 0.421 4211 E N 5.518 125.680 120.200 -0.063 0.000 2.303 4211 E HA 0.707 5.057 4.350 0.000 0.000 0.254 4211 E C -0.812 175.746 176.600 -0.070 0.000 0.979 4211 E CA -0.765 55.597 56.400 -0.063 0.000 0.843 4211 E CB 3.084 32.755 29.700 -0.048 0.000 1.245 4211 E HN 0.591 nan 8.360 nan 0.000 0.413 4212 I N -3.012 117.515 120.570 -0.071 0.000 3.006 4212 I HA 0.587 4.757 4.170 0.000 0.000 0.306 4212 I C -0.850 175.235 176.117 -0.053 0.000 1.250 4212 I CA -0.591 60.667 61.300 -0.070 0.000 0.996 4212 I CB 2.545 40.487 38.000 -0.097 0.000 1.261 4212 I HN 0.213 nan 8.210 nan 0.000 0.442 4213 T N 2.651 117.183 114.554 -0.036 0.000 2.930 4213 T HA 0.759 5.109 4.350 0.000 0.000 0.290 4213 T C -0.976 173.721 174.700 -0.006 0.000 1.052 4213 T CA -0.690 61.401 62.100 -0.016 0.000 1.017 4213 T CB 2.287 71.155 68.868 -0.000 0.000 1.137 4213 T HN 0.507 nan 8.240 nan 0.000 0.511 4214 V N 1.809 121.733 119.914 0.016 0.000 2.610 4214 V HA 0.536 4.656 4.120 0.000 0.000 0.298 4214 V C -0.829 175.313 176.094 0.081 0.000 1.067 4214 V CA -0.802 61.523 62.300 0.042 0.000 0.894 4214 V CB 1.814 33.655 31.823 0.031 0.000 1.015 4214 V HN 0.730 nan 8.190 nan 0.000 0.432 4215 V N 6.191 126.184 119.914 0.132 0.000 2.417 4215 V HA 0.711 4.831 4.120 0.000 0.000 0.291 4215 V C -0.413 175.907 176.094 0.378 0.000 1.024 4215 V CA -0.248 62.178 62.300 0.210 0.000 0.861 4215 V CB 1.616 33.571 31.823 0.220 0.000 0.985 4215 V HN 0.895 nan 8.190 nan 0.000 0.436 4216 K N 5.865 126.387 120.400 0.203 0.000 2.295 4216 K HA 0.621 4.941 4.320 0.000 0.000 0.239 4216 K C -2.804 173.493 176.600 -0.505 0.000 0.991 4216 K CA -2.127 54.145 56.287 -0.025 0.000 0.845 4216 K CB 1.695 34.178 32.500 -0.028 0.000 1.197 4216 K HN 0.399 nan 8.250 nan 0.000 0.441 4217 P HA -0.118 nan 4.420 nan 0.000 0.264 4217 P C -1.153 175.907 177.300 -0.400 0.000 1.173 4217 P CA 0.816 63.260 63.100 -1.094 0.000 0.761 4217 P CB 0.118 31.408 31.700 -0.684 0.000 0.794 4218 D N 1.441 121.714 120.400 -0.211 0.000 2.872 4218 D HA -0.134 4.506 4.640 0.000 0.000 0.248 4218 D C -0.414 175.872 176.300 -0.023 0.000 1.104 4218 D CA 1.445 55.402 54.000 -0.072 0.000 0.784 4218 D CB -2.260 38.491 40.800 -0.082 0.000 1.036 4218 D HN 0.382 nan 8.370 nan 0.000 0.426 4219 S N -0.886 114.850 115.700 0.060 0.000 3.614 4219 S HA -0.252 4.218 4.470 0.000 0.000 0.360 4219 S C 0.090 174.720 174.600 0.050 0.000 1.023 4219 S CA 0.808 59.062 58.200 0.090 0.000 1.114 4219 S CB -0.540 62.683 63.200 0.039 0.000 0.907 4219 S HN 0.621 nan 8.310 nan 0.000 0.470 4220 D N 1.202 121.625 120.400 0.037 0.000 2.590 4220 D HA 0.406 5.046 4.640 0.000 0.000 0.280 4220 D C -0.205 176.125 176.300 0.050 0.000 1.197 4220 D CA -0.420 53.593 54.000 0.022 0.000 0.967 4220 D CB -0.134 40.655 40.800 -0.017 0.000 0.987 4220 D HN 0.514 nan 8.370 nan 0.000 0.508 4221 I N 2.187 122.794 120.570 0.062 0.000 2.297 4221 I HA 0.172 4.342 4.170 0.000 0.000 0.291 4221 I C 0.092 176.235 176.117 0.044 0.000 1.033 4221 I CA -0.989 60.351 61.300 0.066 0.000 1.253 4221 I CB 1.496 39.538 38.000 0.071 0.000 1.396 4221 I HN 0.056 nan 8.210 nan 0.000 0.476 4222 V N 3.850 123.787 119.914 0.039 0.000 2.289 4222 V HA 0.688 4.808 4.120 0.000 0.000 0.272 4222 V C 0.453 176.556 176.094 0.017 0.000 1.026 4222 V CA -0.784 61.531 62.300 0.026 0.000 0.807 4222 V CB 0.866 32.703 31.823 0.024 0.000 1.044 4222 V HN 0.720 nan 8.190 nan 0.000 0.443 4223 A N 5.757 128.584 122.820 0.012 0.000 2.462 4223 A HA 0.648 4.968 4.320 0.000 0.000 0.243 4223 A C 0.114 177.692 177.584 -0.011 0.000 1.076 4223 A CA -0.258 51.779 52.037 -0.000 0.000 0.773 4223 A CB 0.276 19.277 19.000 0.002 0.000 1.010 4223 A HN 0.922 nan 8.150 nan 0.000 0.493 4224 L N 2.286 123.491 121.223 -0.030 0.000 2.375 4224 L HA 0.345 4.685 4.340 0.000 0.000 0.271 4224 L C 1.137 177.987 176.870 -0.034 0.000 1.107 4224 L CA -0.367 54.447 54.840 -0.043 0.000 0.806 4224 L CB 1.474 43.479 42.059 -0.091 0.000 1.146 4224 L HN 0.997 nan 8.230 nan 0.000 0.447 4225 S N 0.663 116.349 115.700 -0.023 0.000 2.690 4225 S HA 0.267 4.737 4.470 0.000 0.000 0.285 4225 S C 0.996 175.586 174.600 -0.015 0.000 1.135 4225 S CA -0.497 57.695 58.200 -0.013 0.000 1.020 4225 S CB 1.391 64.591 63.200 -0.001 0.000 1.159 4225 S HN 0.542 nan 8.310 nan 0.000 0.534 4226 S N 0.556 116.252 115.700 -0.006 0.000 2.387 4226 S HA -0.018 4.452 4.470 0.000 0.000 0.226 4226 S C 1.645 176.251 174.600 0.009 0.000 1.026 4226 S CA 1.235 59.434 58.200 -0.003 0.000 0.972 4226 S CB -0.597 62.603 63.200 -0.000 0.000 0.814 4226 S HN 0.734 nan 8.310 nan 0.000 0.477 4227 E N 1.255 121.465 120.200 0.016 0.000 2.285 4227 E HA -0.021 4.329 4.350 0.000 0.000 0.194 4227 E C 1.734 178.366 176.600 0.053 0.000 0.997 4227 E CA 0.644 57.062 56.400 0.030 0.000 0.845 4227 E CB -0.060 29.656 29.700 0.026 0.000 0.782 4227 E HN 0.585 nan 8.360 nan 0.000 0.491 4228 E N -0.385 119.843 120.200 0.048 0.000 2.385 4228 E HA 0.069 4.419 4.350 0.000 0.000 0.194 4228 E C 1.522 178.180 176.600 0.097 0.000 1.013 4228 E CA 0.202 56.655 56.400 0.089 0.000 0.866 4228 E CB 0.235 29.962 29.700 0.045 0.000 0.832 4228 E HN 0.258 nan 8.360 nan 0.000 0.500 4229 I N 1.093 121.676 120.570 0.023 0.000 3.059 4229 I HA -0.084 4.086 4.170 0.000 0.000 0.270 4229 I C 0.703 176.870 176.117 0.084 0.000 1.238 4229 I CA 0.622 61.917 61.300 -0.008 0.000 1.478 4229 I CB 0.084 38.056 38.000 -0.047 0.000 1.097 4229 I HN 0.027 nan 8.210 nan 0.000 0.455 4230 N N 0.217 118.972 118.700 0.091 0.000 2.203 4230 N HA 0.050 4.790 4.740 0.000 0.000 0.207 4230 N C 0.744 176.312 175.510 0.098 0.000 1.130 4230 N CA 0.076 53.177 53.050 0.085 0.000 0.861 4230 N CB 0.425 38.940 38.487 0.046 0.000 1.005 4230 N HN 0.268 nan 8.380 nan 0.000 0.507 4231 Q N -1.162 118.729 119.800 0.152 0.000 2.246 4231 Q HA 0.188 4.528 4.340 0.000 0.000 0.202 4231 Q C 0.135 176.172 176.000 0.062 0.000 0.883 4231 Q CA 0.263 56.124 55.803 0.098 0.000 0.952 4231 Q CB 0.374 29.170 28.738 0.097 0.000 1.078 4231 Q HN 0.493 nan 8.270 nan 0.000 0.493 4232 Y N -1.275 119.028 120.300 0.005 0.000 2.886 4232 Y HA -0.076 4.474 4.550 0.000 0.000 0.244 4232 Y C 2.192 178.094 175.900 0.004 0.000 1.017 4232 Y CA 0.337 58.440 58.100 0.006 0.000 1.389 4232 Y CB 0.106 38.568 38.460 0.004 0.000 1.477 4232 Y HN 0.011 nan 8.280 nan 0.000 0.466 4233 V N -1.230 118.788 119.914 0.174 0.000 2.324 4233 V HA -0.223 3.897 4.120 0.000 0.000 0.250 4233 V C 1.385 177.511 176.094 0.054 0.000 1.060 4233 V CA 2.149 64.502 62.300 0.088 0.000 1.042 4233 V CB -1.864 29.993 31.823 0.057 0.000 0.650 4233 V HN 0.533 nan 8.190 nan 0.000 0.450 4234 T N -1.750 112.832 114.554 0.048 0.000 3.341 4234 T HA 0.321 4.671 4.350 0.000 0.000 0.234 4234 T C 0.742 175.445 174.700 0.006 0.000 0.890 4234 T CA 0.448 62.562 62.100 0.024 0.000 0.952 4234 T CB 0.077 68.958 68.868 0.021 0.000 1.146 4234 T HN 0.715 nan 8.240 nan 0.000 0.591 4235 Q N -0.319 119.479 119.800 -0.003 0.000 1.842 4235 Q HA 0.297 4.637 4.340 0.000 0.000 0.180 4235 Q C 0.564 176.550 176.000 -0.024 0.000 0.751 4235 Q CA -0.030 55.751 55.803 -0.036 0.000 0.861 4235 Q CB 0.537 29.216 28.738 -0.098 0.000 1.223 4235 Q HN 0.611 nan 8.270 nan 0.000 0.401 4236 I N 0.412 120.987 120.570 0.009 0.000 2.726 4236 I HA -0.013 4.157 4.170 0.000 0.000 0.243 4236 I C 1.170 177.300 176.117 0.023 0.000 1.082 4236 I CA 0.532 61.847 61.300 0.026 0.000 1.447 4236 I CB 0.276 38.307 38.000 0.052 0.000 1.250 4236 I HN 0.119 nan 8.210 nan 0.000 0.453 4237 E N 0.847 121.061 120.200 0.024 0.000 2.520 4237 E HA -0.161 4.189 4.350 0.000 0.000 0.201 4237 E C 1.586 178.194 176.600 0.013 0.000 1.122 4237 E CA 0.240 56.652 56.400 0.021 0.000 0.896 4237 E CB 0.136 29.848 29.700 0.020 0.000 0.891 4237 E HN 0.518 nan 8.360 nan 0.000 0.533 4238 Q N 0.279 120.084 119.800 0.008 0.000 2.063 4238 Q HA -0.090 4.250 4.340 0.000 0.000 0.194 4238 Q C 1.701 177.704 176.000 0.005 0.000 0.974 4238 Q CA 0.726 56.531 55.803 0.003 0.000 0.827 4238 Q CB 0.134 28.869 28.738 -0.004 0.000 0.902 4238 Q HN 0.275 nan 8.270 nan 0.000 0.462 4239 E N 1.206 121.408 120.200 0.004 0.000 2.209 4239 E HA -0.219 4.131 4.350 0.000 0.000 0.196 4239 E C 1.806 178.414 176.600 0.013 0.000 0.993 4239 E CA 0.834 57.238 56.400 0.006 0.000 0.819 4239 E CB -0.035 29.669 29.700 0.007 0.000 0.745 4239 E HN 0.172 nan 8.360 nan 0.000 0.477 4240 K N 1.355 121.765 120.400 0.018 0.000 1.971 4240 K HA -0.290 4.030 4.320 0.000 0.000 0.221 4240 K C 2.089 178.699 176.600 0.016 0.000 1.050 4240 K CA 1.980 58.280 56.287 0.022 0.000 0.967 4240 K CB -0.082 32.434 32.500 0.026 0.000 0.733 4240 K HN -0.002 nan 8.250 nan 0.000 0.445 4241 Q N 0.735 120.543 119.800 0.013 0.000 2.443 4241 Q HA -0.089 4.251 4.340 0.000 0.000 0.213 4241 Q C -0.324 175.681 176.000 0.008 0.000 0.982 4241 Q CA 0.862 56.671 55.803 0.011 0.000 0.894 4241 Q CB 0.061 28.805 28.738 0.009 0.000 0.947 4241 Q HN 0.365 nan 8.270 nan 0.000 0.480 4242 E N 1.358 121.562 120.200 0.007 0.000 2.059 4242 E HA 0.003 4.353 4.350 0.000 0.000 0.262 4242 E C -0.373 176.230 176.600 0.005 0.000 1.230 4242 E CA 0.003 56.406 56.400 0.005 0.000 0.951 4242 E CB 0.302 30.004 29.700 0.003 0.000 1.038 4242 E HN 0.094 nan 8.360 nan 0.000 0.425 4243 Q N 0.000 119.802 119.800 0.004 0.000 2.315 4243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 4243 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 4243 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 4243 Q HN 0.000 nan 8.270 nan 0.000 0.481